5-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 827270
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-14-19(21(27)23-15(2)22-14)13-20(26)24-12-4-3-5-17(24)9-6-16-7-10-18(25)11-8-16/h7-8,10-11,17,25H,3-6,9,12-13H2,1-2H3,(H,22,23,27)
• InChIKey: QPMDOQKZFRFNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.036845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9174048
• LogD (pH = 7.4): 1.9083613
• Log P: 1.9175465
• 摩尔折射率: 105.1696 cm^3
• 极化性: 40.00432 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.91
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5